ONIOM-BSSE scheme for H⋯π system and applications on HIV-1 reverse transcriptase

Kuno M.; Hongkrengkai R.; Hannongbua S.

Please use this identifier to cite or link to this item: https://ir.swu.ac.th/jspui/handle/123456789/15018

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DC Field	Value	Language
dc.contributor.author	Kuno M.
dc.contributor.author	Hongkrengkai R.
dc.contributor.author	Hannongbua S.
dc.date.accessioned	2021-04-05T04:32:20Z	-
dc.date.available	2021-04-05T04:32:20Z	-
dc.date.issued	2006
dc.identifier.issn	92614
dc.identifier.other	2-s2.0-33646849612
dc.identifier.uri	https://ir.swu.ac.th/jspui/handle/123456789/15018	-
dc.identifier.uri	https://www.scopus.com/inward/record.uri?eid=2-s2.0-33646849612&doi=10.1016%2fj.cplett.2006.04.043&partnerID=40&md5=870dc9ac7a7c99829fd2be3f4cd01772
dc.description.abstract	Intermolecular interactions between ethanol and ethylene forming H⋯π complex systems were investigated using B3LYP, MP2 and ONIOM methods with a 6-31G(d,p) basis set. All binding energies were corrected using the counterpoise method of Boys-Bernardi approach. The ONIOM-BSSE scheme was used for the binding energy calculations on the H⋯π systems of ethanol-ethylene and HIV-1 RT/nevirapine complexes. The ONIOM results derived from this study suggest that the ONIOM-BSSE scheme provides reasonable results for investigating the H⋯π systems. © 2006 Elsevier B.V. All rights reserved.
dc.subject	Binding energy
dc.subject	Complexation
dc.subject	Ethanol
dc.subject	Ethylene
dc.subject	Boys-Bernardi approach
dc.subject	Counterpoise method
dc.subject	ONIOM
dc.subject	Reverse transcriptase
dc.subject	Molecular dynamics
dc.title	ONIOM-BSSE scheme for H⋯π system and applications on HIV-1 reverse transcriptase
dc.type	Article
dc.rights.holder	Scopus
dc.identifier.bibliograpycitation	Chemical Physics Letters. Vol 424, (2006), p.172-177
dc.identifier.doi	10.1016/j.cplett.2006.04.043
Appears in Collections:	Scopus 1983-2021

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